Geometry & MOs

Info

ID:

429557

PubChem CID:

135169606

Reduced:

ON5H31C50 (1)

Stoich.:

AB5C31D50 (1)

Weight, g/mol:

513.165556

ΔHf, kcal/mol:

245.88

Dipole, Da:

3.22

IP(EA), eV:

 -8.27(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-3-N-[(2E,4E)-5-chloro-6-(triazol-2-yl)hepta-2,4,6-trien-3-yl]-2-[N-(1-methylisoquinolin-4-yl)-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C6=C(C7=C5C8=C(C=C7)N=C(O8)C9=CC=CC=C9)C1=CC=CC=C1C=C6)C1=CC=CC=C1

DOS

IR

Vibrations